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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:38:31 UTC

Update Date

2021-09-26 23:08:20 UTC

HMDB ID

HMDB0254377

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid

Description

(4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid, also known as 9-{[2-(acetylsulphanyl)-1-hydroxy-3-phenylpropylidene]amino}-8-oxo-7-azatricyclo[9.4.0.0,]pentadeca-1(15),11,13-triene-6-carboxylate, belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on (4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (4s,7s,12br)-7-[[(2r)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1h-pyrido[2,1-a][2]benzazepine-4-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112115382D          

 34 37  0  0  0  0            999 V2000
   -0.5018   -3.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -3.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -4.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357   -3.7316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482   -4.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357   -5.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482   -5.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -5.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857   -6.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -7.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482   -7.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357   -6.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -4.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857   -5.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857   -3.7316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -3.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686   -2.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730   -2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4959   -1.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2639   -1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9089   -2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7859   -4.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9089   -5.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2639   -5.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4959   -5.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730   -4.6585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686   -4.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0543   -5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8509   -5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829   -5.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739   -6.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
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 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END

HMDB0254377
     RDKit          3D
(4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7...
 62 65  0  0  0  0  0  0  0  0999 V2000
    4.8831   -4.9729    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -3.5174    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950   -2.9081    1.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562   -2.7323   -0.3581 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   -0.9806    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875   -0.2490   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5319    1.1653    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    1.5017    1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9093    2.8374    1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6785    3.8405    1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    3.5203   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    2.1644   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -0.4706   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820    0.4705   -1.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547   -1.0595   -0.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -0.5991   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -1.6518   -1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892   -0.9021   -2.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   -0.7354   -3.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -0.0616   -4.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375    0.4273   -3.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966    0.2736   -2.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669   -0.3920   -1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978   -0.5234   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1806   -0.2334    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994   -0.1457    1.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299    1.1171    2.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    0.9071    1.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    2.2538    1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858    3.0997    2.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450    2.5397    0.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735    0.0727    0.6720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725   -0.0635    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707    0.3715    1.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120   -5.1530   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165   -5.5328    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1710   -1.0688    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7393    4.8915    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911    4.3106   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720    2.0040   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672   -1.8498    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840    0.2530   -1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686   -1.9819   -2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7762    0.0515   -5.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8528    0.9471   -4.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3057    0.6717   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733   -1.6484    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8434   -1.0776    0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6514    0.6879   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2461    0.0235    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7791   -1.0363    2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370    1.4052    3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478    1.9135    1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636    0.3779    2.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513    3.4522    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
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 12  7  1  0
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  1 35  1  0
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  5 38  1  0
  6 39  1  0
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  8 41  1  0
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 31 62  1  0
M  END


  Mrv1652309112115382D          

 34 37  0  0  0  0            999 V2000
   -0.5018   -3.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -3.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -4.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357   -3.7316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482   -4.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357   -5.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482   -5.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -5.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857   -6.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -7.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482   -7.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357   -6.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -4.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857   -5.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857   -3.7316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -3.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686   -2.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730   -2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2639   -1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9089   -2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -3.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180   -3.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9089   -5.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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  7 12  1  0  0  0  0
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 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
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 30 31  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254377

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)SC(CC1=CC=CC=C1)C(=O)NC1CC2=CC=CC=C2C2CCCC(N2C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28N2O5S/c1-16(29)34-23(14-17-8-3-2-4-9-17)24(30)27-20-15-18-10-5-6-11-19(18)21-12-7-13-22(26(32)33)28(21)25(20)31/h2-6,8-11,20-23H,7,12-15H2,1H3,(H,27,30)(H,32,33)

> <INCHI_KEY>
AIEZUMPHACQOGT-UHFFFAOYSA-N

> <FORMULA>
C26H28N2O5S

> <MOLECULAR_WEIGHT>
480.58

> <EXACT_MASS>
480.171893184

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
49.87900291262236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[2-(acetylsulfanyl)-3-phenylpropanamido]-8-oxo-7-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),11,13-triene-6-carboxylic acid

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
3.1804348610000006

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.351108489650624

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6903923538999286

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7649624078995676

> <JCHEM_POLAR_SURFACE_AREA>
103.78000000000002

> <JCHEM_REFRACTIVITY>
128.7823

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[2-(acetylsulfanyl)-3-phenylpropanamido]-8-oxo-7-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),11,13-triene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254377
     RDKit          3D
(4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7...
 62 65  0  0  0  0  0  0  0  0999 V2000
    4.8831   -4.9729    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -3.5174    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950   -2.9081    1.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562   -2.7323   -0.3581 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   -0.9806    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875   -0.2490   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5319    1.1653    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    1.5017    1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9093    2.8374    1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6785    3.8405    1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    3.5203   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    2.1644   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -0.4706   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820    0.4705   -1.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547   -1.0595   -0.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -0.5991   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -1.6518   -1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892   -0.9021   -2.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   -0.7354   -3.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -0.0616   -4.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375    0.4273   -3.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966    0.2736   -2.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669   -0.3920   -1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978   -0.5234   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1806   -0.2334    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994   -0.1457    1.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299    1.1171    2.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    0.9071    1.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    2.2538    1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858    3.0997    2.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450    2.5397    0.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735    0.0727    0.6720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725   -0.0635    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707    0.3715    1.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120   -5.1530   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165   -5.5328    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9097   -5.1962    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710   -1.0688    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892   -0.3910   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155   -0.7680    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369    0.7636    2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    3.1499    2.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393    4.8915    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911    4.3106   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720    2.0040   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672   -1.8498    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840    0.2530   -1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686   -1.9819   -2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963   -2.4323   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454   -1.1310   -3.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762    0.0515   -5.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8528    0.9471   -4.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3057    0.6717   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733   -1.6484    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8434   -1.0776    0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6514    0.6879   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2461    0.0235    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7791   -1.0363    2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370    1.4052    3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478    1.9135    1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636    0.3779    2.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513    3.4522    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 33 34  2  0
 12  7  1  0
 33 16  1  0
 23 18  1  0
 32 24  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 28 61  1  0
 31 62  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.937  -5.632   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.167  -6.966   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.937  -8.299   0.000  0.00  0.00           O+0
HETATM    4  S   UNK     0       1.373  -6.966   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       2.143  -8.299   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.373  -9.633   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.143 -10.967   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.683 -10.967   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.453 -12.300   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.683 -13.634   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.143 -13.634   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.373 -12.300   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.683  -8.299   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.453  -9.633   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       4.453  -6.966   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.993  -6.966   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.661  -5.578   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.163  -5.236   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.392  -3.713   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.826  -3.150   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.030  -4.110   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.800  -5.633   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.367  -6.196   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.367  -7.736   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.800  -8.298   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.030  -9.821   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.826 -10.781   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.392 -10.219   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       8.163  -8.696   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       6.661  -8.353   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.701  -9.557   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.188 -11.179   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.755 -10.616   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.418 -12.702   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    5   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   30                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   24   30                                                  
CONECT   30   29   16   31                                                  
CONECT   31   30                                                            
CONECT   32   28   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0254377
HETATM    1  C1  UNL     1       4.883  -4.973   0.349  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.610  -3.517   0.637  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.195  -2.908   1.485  1.00  0.00           O  
HETATM    4  S1  UNL     1       3.356  -2.732  -0.358  1.00  0.00           S  
HETATM    5  C3  UNL     1       3.230  -0.981   0.198  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.488  -0.249  -0.120  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.532   1.165   0.273  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.844   1.502   1.587  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.909   2.837   1.922  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.679   3.840   1.011  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.369   3.520  -0.292  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.303   2.164  -0.636  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.991  -0.471  -0.385  1.00  0.00           C  
HETATM   14  O2  UNL     1       1.982   0.471  -1.190  1.00  0.00           O  
HETATM   15  N1  UNL     1       0.755  -1.060  -0.029  1.00  0.00           N  
HETATM   16  C12 UNL     1      -0.500  -0.599  -0.572  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.180  -1.652  -1.420  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.289  -0.902  -2.121  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.062  -0.735  -3.452  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.992  -0.062  -4.247  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.137   0.427  -3.656  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.397   0.274  -2.307  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.467  -0.392  -1.548  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.798  -0.523  -0.144  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.181  -0.233   0.296  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.199  -0.146   1.833  1.00  0.00           C  
HETATM   27  C23 UNL     1      -4.430   1.117   2.151  1.00  0.00           C  
HETATM   28  C24 UNL     1      -3.000   0.907   1.824  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.393   2.254   1.616  1.00  0.00           C  
HETATM   30  O3  UNL     1      -2.486   3.100   2.518  1.00  0.00           O  
HETATM   31  O4  UNL     1      -1.745   2.540   0.442  1.00  0.00           O  
HETATM   32  N2  UNL     1      -2.773   0.073   0.672  1.00  0.00           N  
HETATM   33  C26 UNL     1      -1.372  -0.063   0.495  1.00  0.00           C  
HETATM   34  O5  UNL     1      -0.671   0.372   1.474  1.00  0.00           O  
HETATM   35  H1  UNL     1       4.712  -5.153  -0.730  1.00  0.00           H  
HETATM   36  H2  UNL     1       4.116  -5.533   0.935  1.00  0.00           H  
HETATM   37  H3  UNL     1       5.910  -5.196   0.681  1.00  0.00           H  
HETATM   38  H4  UNL     1       3.171  -1.069   1.315  1.00  0.00           H  
HETATM   39  H5  UNL     1       4.789  -0.391  -1.192  1.00  0.00           H  
HETATM   40  H6  UNL     1       5.315  -0.768   0.444  1.00  0.00           H  
HETATM   41  H7  UNL     1       5.037   0.764   2.353  1.00  0.00           H  
HETATM   42  H8  UNL     1       5.149   3.150   2.932  1.00  0.00           H  
HETATM   43  H9  UNL     1       4.739   4.891   1.316  1.00  0.00           H  
HETATM   44  H10 UNL     1       4.191   4.311  -0.995  1.00  0.00           H  
HETATM   45  H11 UNL     1       4.072   2.004  -1.687  1.00  0.00           H  
HETATM   46  H12 UNL     1       0.767  -1.850   0.647  1.00  0.00           H  
HETATM   47  H13 UNL     1      -0.284   0.253  -1.267  1.00  0.00           H  
HETATM   48  H14 UNL     1      -0.469  -1.982  -2.175  1.00  0.00           H  
HETATM   49  H15 UNL     1      -1.596  -2.432  -0.778  1.00  0.00           H  
HETATM   50  H16 UNL     1      -1.145  -1.131  -3.904  1.00  0.00           H  
HETATM   51  H17 UNL     1      -2.776   0.052  -5.302  1.00  0.00           H  
HETATM   52  H18 UNL     1      -4.853   0.947  -4.274  1.00  0.00           H  
HETATM   53  H19 UNL     1      -5.306   0.672  -1.900  1.00  0.00           H  
HETATM   54  H20 UNL     1      -3.673  -1.648   0.081  1.00  0.00           H  
HETATM   55  H21 UNL     1      -5.843  -1.078   0.045  1.00  0.00           H  
HETATM   56  H22 UNL     1      -5.651   0.688  -0.024  1.00  0.00           H  
HETATM   57  H23 UNL     1      -6.246   0.024   2.159  1.00  0.00           H  
HETATM   58  H24 UNL     1      -4.779  -1.036   2.297  1.00  0.00           H  
HETATM   59  H25 UNL     1      -4.537   1.405   3.221  1.00  0.00           H  
HETATM   60  H26 UNL     1      -4.848   1.914   1.501  1.00  0.00           H  
HETATM   61  H27 UNL     1      -2.464   0.378   2.668  1.00  0.00           H  
HETATM   62  H28 UNL     1      -1.551   3.452   0.075  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   13   38
CONECT    6    7   39   40
CONECT    7    8    8   12
CONECT    8    9   41
CONECT    9   10   10   42
CONECT   10   11   43
CONECT   11   12   12   44
CONECT   12   45
CONECT   13   14   14   15
CONECT   15   16   46
CONECT   16   17   33   47
CONECT   17   18   48   49
CONECT   18   19   19   23
CONECT   19   20   50
CONECT   20   21   21   51
CONECT   21   22   52
CONECT   22   23   23   53
CONECT   23   24
CONECT   24   25   32   54
CONECT   25   26   55   56
CONECT   26   27   57   58
CONECT   27   28   59   60
CONECT   28   29   32   61
CONECT   29   30   30   31
CONECT   31   62
CONECT   32   33
CONECT   33   34   34
END

HMDB0254377
     RDKit          3D
(4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7...
 62 65  0  0  0  0  0  0  0  0999 V2000
    4.8831   -4.9729    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -3.5174    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950   -2.9081    1.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562   -2.7323   -0.3581 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   -0.9806    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875   -0.2490   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5319    1.1653    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    1.5017    1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9093    2.8374    1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6785    3.8405    1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    3.5203   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    2.1644   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -0.4706   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820    0.4705   -1.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547   -1.0595   -0.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -0.5991   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -1.6518   -1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892   -0.9021   -2.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   -0.7354   -3.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -0.0616   -4.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375    0.4273   -3.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966    0.2736   -2.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669   -0.3920   -1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978   -0.5234   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1806   -0.2334    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994   -0.1457    1.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299    1.1171    2.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    0.9071    1.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    2.2538    1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858    3.0997    2.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450    2.5397    0.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735    0.0727    0.6720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725   -0.0635    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707    0.3715    1.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120   -5.1530   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165   -5.5328    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9097   -5.1962    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710   -1.0688    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892   -0.3910   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155   -0.7680    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369    0.7636    2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    3.1499    2.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393    4.8915    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911    4.3106   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720    2.0040   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672   -1.8498    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840    0.2530   -1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686   -1.9819   -2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963   -2.4323   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454   -1.1310   -3.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762    0.0515   -5.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8528    0.9471   -4.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3057    0.6717   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733   -1.6484    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8434   -1.0776    0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6514    0.6879   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2461    0.0235    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7791   -1.0363    2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370    1.4052    3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478    1.9135    1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636    0.3779    2.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513    3.4522    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 33 34  2  0
 12  7  1  0
 33 16  1  0
 23 18  1  0
 32 24  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 28 61  1  0
 31 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(4S,7S,12BR)-7-[[(2R)-2-Acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylate	Generator
(4S,7S,12BR)-7-[[(2R)-2-Acetylsulphanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylate	Generator
(4S,7S,12BR)-7-[[(2R)-2-Acetylsulphanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid	Generator
9-{[2-(acetylsulfanyl)-1-hydroxy-3-phenylpropylidene]amino}-8-oxo-7-azatricyclo[9.4.0.0,]pentadeca-1(15),11,13-triene-6-carboxylate	HMDB
9-{[2-(acetylsulphanyl)-1-hydroxy-3-phenylpropylidene]amino}-8-oxo-7-azatricyclo[9.4.0.0,]pentadeca-1(15),11,13-triene-6-carboxylate	HMDB
9-{[2-(acetylsulphanyl)-1-hydroxy-3-phenylpropylidene]amino}-8-oxo-7-azatricyclo[9.4.0.0,]pentadeca-1(15),11,13-triene-6-carboxylic acid	HMDB

Chemical Formula

C₂₆H₂₈N₂O₅S

Average Molecular Weight

480.58

Monoisotopic Molecular Weight

480.171893184

IUPAC Name

9-[2-(acetylsulfanyl)-3-phenylpropanamido]-8-oxo-7-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),11,13-triene-6-carboxylic acid

Traditional Name

9-[2-(acetylsulfanyl)-3-phenylpropanamido]-8-oxo-7-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),11,13-triene-6-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)SC(CC1=CC=CC=C1)C(=O)NC1CC2=CC=CC=C2C2CCCC(N2C1=O)C(O)=O

InChI Identifier

InChI=1S/C26H28N2O5S/c1-16(29)34-23(14-17-8-3-2-4-9-17)24(30)27-20-15-18-10-5-6-11-19(18)21-12-7-13-22(26(32)33)28(21)25(20)31/h2-6,8-11,20-23H,7,12-15H2,1H3,(H,27,30)(H,32,33)

InChI Key

AIEZUMPHACQOGT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Benzazepine
Piperidinecarboxylic acid
Azepine
Monocyclic benzene moiety
Piperidine
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Carbothioic s-ester
Thiocarboxylic acid ester
Thiocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Azacycle
Organic 1,3-dipolar compound
Sulfenyl compound
Carboximidic acid
Carboximidic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organic oxide
Organooxygen compound
Organosulfur compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.87	ALOGPS
logP	3.18	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.69	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.78 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	128.78 m³·mol⁻¹	ChemAxon
Polarizability	49.88 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	210.796	30932474
DeepCCS	[M-H]-	208.438	30932474
DeepCCS	[M-2H]-	242.035	30932474
DeepCCS	[M+Na]+	217.263	30932474
AllCCS	[M+H]+	212.9	32859911
AllCCS	[M+H-H2O]+	211.0	32859911
AllCCS	[M+NH4]+	214.6	32859911
AllCCS	[M+Na]+	215.1	32859911
AllCCS	[M-H]-	209.9	32859911
AllCCS	[M+Na-2H]-	210.9	32859911
AllCCS	[M+HCOO]-	212.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	15.4805 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.85 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2836.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	263.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	217.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	174.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	649.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	621.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	93.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1344.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	622.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1676.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	376.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	419.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	230.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	132.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid	CC(=O)SC(CC1=CC=CC=C1)C(=O)NC1CC2=CC=CC=C2C2CCCC(N2C1=O)C(O)=O	4888.9	Standard polar	33892256
(4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid	CC(=O)SC(CC1=CC=CC=C1)C(=O)NC1CC2=CC=CC=C2C2CCCC(N2C1=O)C(O)=O	2945.4	Standard non polar	33892256
(4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid	CC(=O)SC(CC1=CC=CC=C1)C(=O)NC1CC2=CC=CC=C2C2CCCC(N2C1=O)C(O)=O	3984.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid,2TMS,isomer #1	CC(=O)SC(CC1=CC=CC=C1)C(=O)N(C1CC2=CC=CC=C2C2CCCC(C(=O)O[Si](C)(C)C)N2C1=O)[Si](C)(C)C	3716.6	Semi standard non polar	33892256
(4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid,2TMS,isomer #1	CC(=O)SC(CC1=CC=CC=C1)C(=O)N(C1CC2=CC=CC=C2C2CCCC(C(=O)O[Si](C)(C)C)N2C1=O)[Si](C)(C)C	3691.3	Standard non polar	33892256
(4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid,2TMS,isomer #1	CC(=O)SC(CC1=CC=CC=C1)C(=O)N(C1CC2=CC=CC=C2C2CCCC(C(=O)O[Si](C)(C)C)N2C1=O)[Si](C)(C)C	4921.9	Standard polar	33892256
(4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid,2TBDMS,isomer #1	CC(=O)SC(CC1=CC=CC=C1)C(=O)N(C1CC2=CC=CC=C2C2CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N2C1=O)[Si](C)(C)C(C)(C)C	4144.5	Semi standard non polar	33892256
(4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid,2TBDMS,isomer #1	CC(=O)SC(CC1=CC=CC=C1)C(=O)N(C1CC2=CC=CC=C2C2CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N2C1=O)[Si](C)(C)C(C)(C)C	4077.2	Standard non polar	33892256
(4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid,2TBDMS,isomer #1	CC(=O)SC(CC1=CC=CC=C1)C(=O)N(C1CC2=CC=CC=C2C2CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N2C1=O)[Si](C)(C)C(C)(C)C	4939.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6x-9033600000-8b5fdf0152d59566b2da	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10746302

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21989691

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid (HMDB0254377)

MOL for HMDB0254377 ((4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid)

3D MOL for HMDB0254377 ((4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid)

3D SDF for HMDB0254377 ((4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid)

3D-SDF for HMDB0254377 ((4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid)

PDB for HMDB0254377 ((4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid)

3D PDB for HMDB0254377 ((4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid)

SMILES for HMDB0254377 ((4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid)

INCHI for HMDB0254377 ((4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid)

Structure for HMDB0254377 ((4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid)

3D Structure for HMDB0254377 ((4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra